Multitargeted Molecular Mechanisms of Triphaladi Ghana Vati in Cataract Management: An Integrative In-Silico Study Using Docking and Dynamics

Cataracts are a leading cause of vision impairment globally. This study investigates the potential of Triphaladi Ghana Vati (TGV) , an Ayurvedic formulation, in cataract management through integrative computational approaches. High-resolution mass spectrometry identified 100 bioactives, of which 22 met ADME criteria. Network pharmacology and molecular docking revealed six overlapping targets between TGV and cataracts, including HDAC8, ALDH1A1, GSTP1, and CASP3. Promazine sulfoxide demonstrated significant interactions with ALDH1A1, achieving a docking score of -8.339. Molecular dynamics simulations validated its stable binding, with RMSD values below 6.4 Å and MMGBSA binding free energy of -59.28 kcal/mol. Gene ontology and KEGG enrichment analyses highlighted pathways like oxidative stress and nitric oxide homeostasis, implicating TGV in cataract modulation. These findings propose TGV as a promising multi-target therapeutic candidate for cataract prevention and treatment, warranting further experimental validation.